vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:37:42 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.299 0.749 0.545- 5 1.58 6 1.58 4 1.58 3 1.72 2 0.286 0.427 0.540- 8 1.58 7 1.58 10 1.59 3 1.73 3 0.353 0.587 0.531- 9 1.44 1 1.72 2 1.73 4 0.316 0.825 0.407- 1 1.58 5 0.385 0.827 0.653- 1 1.58 6 0.147 0.745 0.588- 1 1.58 7 0.145 0.451 0.607- 2 1.58 8 0.373 0.330 0.630- 2 1.58 9 0.488 0.593 0.483- 3 1.44 10 0.265 0.357 0.400- 2 1.59 11 0.529 0.346 0.386- 12 1.42 12 0.637 0.334 0.477- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.299385950 0.749387850 0.545208530 0.286469090 0.427229600 0.540415840 0.352951060 0.586523630 0.530849340 0.315565300 0.825327450 0.407382740 0.385271020 0.826616130 0.653209120 0.147302790 0.744925040 0.588307740 0.145363320 0.451437400 0.607428730 0.373250030 0.330096830 0.629803720 0.488463710 0.593459710 0.482570930 0.264754320 0.357467500 0.399602940 0.528529830 0.345799200 0.385652920 0.637097300 0.334481450 0.476838190 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.29938595 0.74938785 0.54520853 0.28646909 0.42722960 0.54041584 0.35295106 0.58652363 0.53084934 0.31556530 0.82532745 0.40738274 0.38527102 0.82661613 0.65320912 0.14730279 0.74492504 0.58830774 0.14536332 0.45143740 0.60742873 0.37325003 0.33009683 0.62980372 0.48846371 0.59345971 0.48257093 0.26475432 0.35746750 0.39960294 0.52852983 0.34579920 0.38565292 0.63709730 0.33448145 0.47683819 position of ions in cartesian coordinates (Angst): 2.99385950 7.49387850 5.45208530 2.86469090 4.27229600 5.40415840 3.52951060 5.86523630 5.30849340 3.15565300 8.25327450 4.07382740 3.85271020 8.26616130 6.53209120 1.47302790 7.44925040 5.88307740 1.45363320 4.51437400 6.07428730 3.73250030 3.30096830 6.29803720 4.88463710 5.93459710 4.82570930 2.64754320 3.57467500 3.99602940 5.28529830 3.45799200 3.85652920 6.37097300 3.34481450 4.76838190 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2293 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8049340E+03 (-0.2578733E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7141.23574476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48994262 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00387230 eigenvalues EBANDS = -442.67454755 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.93399316 eV energy without entropy = 804.93786545 energy(sigma->0) = 804.93528392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6966114E+03 (-0.6800558E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7141.23574476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48994262 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00347729 eigenvalues EBANDS = -1139.29327253 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.32261776 eV energy without entropy = 108.31914047 energy(sigma->0) = 108.32145866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1682514E+03 (-0.1678191E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7141.23574476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48994262 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00925256 eigenvalues EBANDS = -1307.55044712 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92878155 eV energy without entropy = -59.93803411 energy(sigma->0) = -59.93186574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5071470E+01 (-0.5050831E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7141.23574476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48994262 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02391221 eigenvalues EBANDS = -1312.63657641 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.00025120 eV energy without entropy = -65.02416341 energy(sigma->0) = -65.00822194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6128273E-01 (-0.6109847E-01) number of electron 75.9999660 magnetization augmentation part 11.8932387 magnetization Broyden mixing: rms(total) = 0.20713E+01 rms(broyden)= 0.20622E+01 rms(prec ) = 0.23539E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7141.23574476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48994262 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02391296 eigenvalues EBANDS = -1312.69785990 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.06153393 eV energy without entropy = -65.08544689 energy(sigma->0) = -65.06950492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5089712E+01 (-0.1765423E+01) number of electron 75.9999677 magnetization augmentation part 11.2075441 magnetization Broyden mixing: rms(total) = 0.11044E+01 rms(broyden)= 0.11037E+01 rms(prec ) = 0.11656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 1.3626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7229.23952787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40688232 PAW double counting = 6539.85841725 -6554.00399878 entropy T*S EENTRO = 0.01159615 eigenvalues EBANDS = -1223.28204102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.97182167 eV energy without entropy = -59.98341783 energy(sigma->0) = -59.97568706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2881406E+00 (-0.1034238E+00) number of electron 75.9999677 magnetization augmentation part 11.1595838 magnetization Broyden mixing: rms(total) = 0.41768E+00 rms(broyden)= 0.41761E+00 rms(prec ) = 0.45123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 1.0757 1.7589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7244.30283383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48188119 PAW double counting = 8093.77348472 -8106.89646295 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1210.02819681 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68368104 eV energy without entropy = -59.69527741 energy(sigma->0) = -59.68754650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1048935E-01 (-0.1568904E-01) number of electron 75.9999677 magnetization augmentation part 11.1607967 magnetization Broyden mixing: rms(total) = 0.13063E+00 rms(broyden)= 0.13061E+00 rms(prec ) = 0.14652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 2.3390 1.1359 1.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7251.32474179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95324521 PAW double counting = 8924.73830125 -8937.23054551 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1204.09789750 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67319169 eV energy without entropy = -59.68478806 energy(sigma->0) = -59.67705715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.7790759E-02 (-0.2333885E-02) number of electron 75.9999678 magnetization augmentation part 11.1617631 magnetization Broyden mixing: rms(total) = 0.34758E-01 rms(broyden)= 0.34688E-01 rms(prec ) = 0.41597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 2.4086 1.4475 1.0241 0.8480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7255.80516039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22325153 PAW double counting = 9218.65200627 -9230.88316919 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1200.15635733 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68098245 eV energy without entropy = -59.69257883 energy(sigma->0) = -59.68484791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1559640E-02 (-0.4604900E-03) number of electron 75.9999678 magnetization augmentation part 11.1597703 magnetization Broyden mixing: rms(total) = 0.19453E-01 rms(broyden)= 0.19450E-01 rms(prec ) = 0.24361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.4190 1.7815 1.0120 1.0120 0.9929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7256.95719330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26994090 PAW double counting = 9208.29909580 -9220.51210091 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1199.07073123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68254209 eV energy without entropy = -59.69413847 energy(sigma->0) = -59.68640755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1655695E-02 (-0.1698951E-03) number of electron 75.9999678 magnetization augmentation part 11.1596509 magnetization Broyden mixing: rms(total) = 0.71773E-02 rms(broyden)= 0.71628E-02 rms(prec ) = 0.11605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 2.3342 2.3342 1.1860 1.0246 1.0067 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7257.72088482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28645748 PAW double counting = 9179.90518643 -9192.11062604 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1198.33277749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68419778 eV energy without entropy = -59.69579417 energy(sigma->0) = -59.68806324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1353503E-02 (-0.3522677E-04) number of electron 75.9999678 magnetization augmentation part 11.1596146 magnetization Broyden mixing: rms(total) = 0.27126E-02 rms(broyden)= 0.27085E-02 rms(prec ) = 0.64251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 2.8643 2.4617 1.4877 1.1179 0.9996 0.9790 0.9790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7258.32069922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29939584 PAW double counting = 9166.61232842 -9178.81622922 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1197.74879377 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68555129 eV energy without entropy = -59.69714767 energy(sigma->0) = -59.68941675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1209571E-02 (-0.1319638E-04) number of electron 75.9999678 magnetization augmentation part 11.1593531 magnetization Broyden mixing: rms(total) = 0.23221E-02 rms(broyden)= 0.23214E-02 rms(prec ) = 0.42482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 2.7466 2.3634 1.9074 1.1481 1.0186 1.0186 0.9752 0.9752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7258.86533317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30940855 PAW double counting = 9160.59841791 -9172.80191648 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1197.21578434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68676086 eV energy without entropy = -59.69835724 energy(sigma->0) = -59.69062632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.6986009E-03 (-0.5170017E-05) number of electron 75.9999678 magnetization augmentation part 11.1592809 magnetization Broyden mixing: rms(total) = 0.98550E-03 rms(broyden)= 0.98478E-03 rms(prec ) = 0.26360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 3.0718 2.3943 2.3129 1.3372 0.9681 0.9681 1.0777 1.0777 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.10806592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31164263 PAW double counting = 9165.50816646 -9177.71089061 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.97675868 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68745946 eV energy without entropy = -59.69905585 energy(sigma->0) = -59.69132492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.5720722E-03 (-0.5592176E-05) number of electron 75.9999678 magnetization augmentation part 11.1593639 magnetization Broyden mixing: rms(total) = 0.69387E-03 rms(broyden)= 0.69289E-03 rms(prec ) = 0.13984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 4.0589 2.5979 2.2674 1.7367 0.9639 0.9639 1.0837 1.0837 1.0177 0.8201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.40687238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31336176 PAW double counting = 9166.37646764 -9178.57834425 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.68109096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68803153 eV energy without entropy = -59.69962792 energy(sigma->0) = -59.69189699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1422322E-03 (-0.1273271E-05) number of electron 75.9999678 magnetization augmentation part 11.1593633 magnetization Broyden mixing: rms(total) = 0.40515E-03 rms(broyden)= 0.40469E-03 rms(prec ) = 0.87140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 4.9391 2.8810 2.4378 1.8663 0.9623 0.9623 1.1807 1.1807 1.0900 0.9473 0.7675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.50954929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31373522 PAW double counting = 9166.30584567 -9178.50788759 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.57876444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68817376 eV energy without entropy = -59.69977015 energy(sigma->0) = -59.69203923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1312346E-03 (-0.9818235E-06) number of electron 75.9999678 magnetization augmentation part 11.1593173 magnetization Broyden mixing: rms(total) = 0.33364E-03 rms(broyden)= 0.33342E-03 rms(prec ) = 0.53504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7863 5.7552 2.8008 2.4231 2.0164 1.4037 1.3185 0.9593 0.9593 0.9973 0.9973 0.9914 0.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.55940459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31391997 PAW double counting = 9167.11381363 -9179.31618314 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.52889753 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68830500 eV energy without entropy = -59.69990139 energy(sigma->0) = -59.69217046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.5766302E-04 (-0.2956535E-06) number of electron 75.9999678 magnetization augmentation part 11.1593134 magnetization Broyden mixing: rms(total) = 0.13595E-03 rms(broyden)= 0.13590E-03 rms(prec ) = 0.29608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9632 6.9150 3.3845 2.7829 2.4861 1.7279 0.9606 0.9606 1.2500 1.2500 1.0579 0.9800 0.9800 0.7865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.57211294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31392223 PAW double counting = 9166.38649490 -9178.58898039 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.51613312 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68836266 eV energy without entropy = -59.69995905 energy(sigma->0) = -59.69222812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.5086173E-04 (-0.3647618E-06) number of electron 75.9999678 magnetization augmentation part 11.1593277 magnetization Broyden mixing: rms(total) = 0.12799E-03 rms(broyden)= 0.12794E-03 rms(prec ) = 0.16189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8988 7.0764 3.5802 2.6445 2.4247 1.8211 1.2192 1.2192 0.9613 0.9613 1.0189 1.0189 1.0249 0.8061 0.8061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.57610310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31364174 PAW double counting = 9165.97865683 -9178.18107057 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.51198509 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68841352 eV energy without entropy = -59.70000991 energy(sigma->0) = -59.69227898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4047520E-05 (-0.5826034E-07) number of electron 75.9999678 magnetization augmentation part 11.1593277 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1640.54434649 -Hartree energ DENC = -7259.57719994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31367831 PAW double counting = 9166.17078833 -9178.37319126 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.51093968 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68841757 eV energy without entropy = -59.70001396 energy(sigma->0) = -59.69228303 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6386 2 -95.7116 3 -75.1109 4 -85.6603 5 -85.6588 6 -85.8175 7 -85.8044 8 -85.7432 9 -86.1780 10 -85.7261 11 -87.3383 12 -87.2267 E-fermi : -6.4099 XC(G=0): -2.2036 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1007 2.00000 2 -30.6485 2.00000 3 -30.4108 2.00000 4 -30.3344 2.00000 5 -29.7766 2.00000 6 -29.7343 2.00000 7 -29.6926 2.00000 8 -29.6223 2.00000 9 -26.9415 2.00000 10 -20.6600 2.00000 11 -14.7323 2.00000 12 -14.5961 2.00000 13 -13.9444 2.00000 14 -12.9949 2.00000 15 -12.6244 2.00000 16 -12.1787 2.00000 17 -12.1205 2.00000 18 -12.0112 2.00000 19 -11.9778 2.00000 20 -11.9152 2.00000 21 -11.8441 2.00000 22 -10.9497 2.00000 23 -10.7712 2.00000 24 -10.6725 2.00000 25 -10.6473 2.00000 26 -10.6027 2.00000 27 -10.5860 2.00000 28 -10.4894 2.00000 29 -10.1914 2.00000 30 -10.0057 2.00000 31 -9.8995 2.00000 32 -9.8574 2.00000 33 -9.6145 2.00000 34 -9.5594 2.00000 35 -8.7688 2.00000 36 -8.6099 2.00000 37 -8.5544 2.00000 38 -6.5773 1.99787 39 -5.2495 -0.00000 40 -2.3086 -0.00000 41 -0.6149 0.00000 42 0.8227 0.00000 43 1.0454 0.00000 44 1.3585 0.00000 45 1.4482 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.1022 2.00000 2 -30.6498 2.00000 3 -30.4120 2.00000 4 -30.3358 2.00000 5 -29.7777 2.00000 6 -29.7357 2.00000 7 -29.6940 2.00000 8 -29.6236 2.00000 9 -26.9430 2.00000 10 -20.6604 2.00000 11 -14.7327 2.00000 12 -14.5970 2.00000 13 -13.9453 2.00000 14 -12.9960 2.00000 15 -12.6254 2.00000 16 -12.1798 2.00000 17 -12.1215 2.00000 18 -12.0123 2.00000 19 -11.9787 2.00000 20 -11.9165 2.00000 21 -11.8455 2.00000 22 -10.9511 2.00000 23 -10.7726 2.00000 24 -10.6738 2.00000 25 -10.6488 2.00000 26 -10.6038 2.00000 27 -10.5872 2.00000 28 -10.4904 2.00000 29 -10.1930 2.00000 30 -10.0069 2.00000 31 -9.9011 2.00000 32 -9.8589 2.00000 33 -9.6163 2.00000 34 -9.5609 2.00000 35 -8.7706 2.00000 36 -8.6122 2.00000 37 -8.5566 2.00000 38 -6.5787 2.00091 39 -5.2536 -0.00000 40 -2.3165 -0.00000 41 -0.5463 0.00000 42 0.7085 0.00000 43 0.9017 0.00000 44 1.4430 0.00000 45 1.5017 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.1024 2.00000 2 -30.6497 2.00000 3 -30.4119 2.00000 4 -30.3355 2.00000 5 -29.7777 2.00000 6 -29.7359 2.00000 7 -29.6939 2.00000 8 -29.6238 2.00000 9 -26.9426 2.00000 10 -20.6604 2.00000 11 -14.7329 2.00000 12 -14.5967 2.00000 13 -13.9449 2.00000 14 -12.9956 2.00000 15 -12.6256 2.00000 16 -12.1797 2.00000 17 -12.1200 2.00000 18 -12.0124 2.00000 19 -11.9801 2.00000 20 -11.9171 2.00000 21 -11.8454 2.00000 22 -10.9510 2.00000 23 -10.7690 2.00000 24 -10.6736 2.00000 25 -10.6449 2.00000 26 -10.6045 2.00000 27 -10.5904 2.00000 28 -10.4931 2.00000 29 -10.1932 2.00000 30 -10.0081 2.00000 31 -9.9016 2.00000 32 -9.8582 2.00000 33 -9.6159 2.00000 34 -9.5614 2.00000 35 -8.7713 2.00000 36 -8.6118 2.00000 37 -8.5569 2.00000 38 -6.5786 2.00079 39 -5.2547 -0.00000 40 -2.3095 -0.00000 41 -0.3816 0.00000 42 0.1187 0.00000 43 1.2204 0.00000 44 1.5473 0.00000 45 1.6269 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.1025 2.00000 2 -30.6497 2.00000 3 -30.4121 2.00000 4 -30.3356 2.00000 5 -29.7776 2.00000 6 -29.7357 2.00000 7 -29.6939 2.00000 8 -29.6239 2.00000 9 -26.9426 2.00000 10 -20.6603 2.00000 11 -14.7326 2.00000 12 -14.5969 2.00000 13 -13.9451 2.00000 14 -12.9958 2.00000 15 -12.6253 2.00000 16 -12.1800 2.00000 17 -12.1216 2.00000 18 -12.0123 2.00000 19 -11.9787 2.00000 20 -11.9170 2.00000 21 -11.8457 2.00000 22 -10.9511 2.00000 23 -10.7727 2.00000 24 -10.6739 2.00000 25 -10.6485 2.00000 26 -10.6039 2.00000 27 -10.5871 2.00000 28 -10.4906 2.00000 29 -10.1927 2.00000 30 -10.0072 2.00000 31 -9.9009 2.00000 32 -9.8587 2.00000 33 -9.6162 2.00000 34 -9.5613 2.00000 35 -8.7702 2.00000 36 -8.6115 2.00000 37 -8.5567 2.00000 38 -6.5791 2.00174 39 -5.2543 -0.00000 40 -2.3113 -0.00000 41 -0.5454 0.00000 42 0.6951 0.00000 43 0.8893 0.00000 44 1.2744 0.00000 45 1.5920 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.1022 2.00000 2 -30.6497 2.00000 3 -30.4118 2.00000 4 -30.3356 2.00000 5 -29.7776 2.00000 6 -29.7359 2.00000 7 -29.6939 2.00000 8 -29.6237 2.00000 9 -26.9427 2.00000 10 -20.6603 2.00000 11 -14.7330 2.00000 12 -14.5968 2.00000 13 -13.9448 2.00000 14 -12.9954 2.00000 15 -12.6254 2.00000 16 -12.1796 2.00000 17 -12.1201 2.00000 18 -12.0123 2.00000 19 -11.9803 2.00000 20 -11.9168 2.00000 21 -11.8453 2.00000 22 -10.9509 2.00000 23 -10.7691 2.00000 24 -10.6735 2.00000 25 -10.6447 2.00000 26 -10.6045 2.00000 27 -10.5904 2.00000 28 -10.4933 2.00000 29 -10.1930 2.00000 30 -10.0076 2.00000 31 -9.9013 2.00000 32 -9.8579 2.00000 33 -9.6159 2.00000 34 -9.5615 2.00000 35 -8.7716 2.00000 36 -8.6116 2.00000 37 -8.5568 2.00000 38 -6.5783 1.99996 39 -5.2539 -0.00000 40 -2.3153 -0.00000 41 -0.3233 0.00000 42 0.2279 0.00000 43 0.9898 0.00000 44 1.1425 0.00000 45 1.5758 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.1023 2.00000 2 -30.6496 2.00000 3 -30.4121 2.00000 4 -30.3355 2.00000 5 -29.7776 2.00000 6 -29.7358 2.00000 7 -29.6939 2.00000 8 -29.6236 2.00000 9 -26.9427 2.00000 10 -20.6603 2.00000 11 -14.7331 2.00000 12 -14.5969 2.00000 13 -13.9447 2.00000 14 -12.9957 2.00000 15 -12.6255 2.00000 16 -12.1795 2.00000 17 -12.1200 2.00000 18 -12.0123 2.00000 19 -11.9802 2.00000 20 -11.9170 2.00000 21 -11.8454 2.00000 22 -10.9511 2.00000 23 -10.7691 2.00000 24 -10.6734 2.00000 25 -10.6444 2.00000 26 -10.6046 2.00000 27 -10.5905 2.00000 28 -10.4933 2.00000 29 -10.1930 2.00000 30 -10.0080 2.00000 31 -9.9015 2.00000 32 -9.8577 2.00000 33 -9.6160 2.00000 34 -9.5613 2.00000 35 -8.7715 2.00000 36 -8.6116 2.00000 37 -8.5565 2.00000 38 -6.5782 1.99983 39 -5.2540 -0.00000 40 -2.3102 -0.00000 41 -0.3186 0.00000 42 0.2148 0.00000 43 0.9523 0.00000 44 1.1235 0.00000 45 1.4482 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.1023 2.00000 2 -30.6496 2.00000 3 -30.4120 2.00000 4 -30.3356 2.00000 5 -29.7777 2.00000 6 -29.7354 2.00000 7 -29.6938 2.00000 8 -29.6239 2.00000 9 -26.9427 2.00000 10 -20.6603 2.00000 11 -14.7327 2.00000 12 -14.5967 2.00000 13 -13.9450 2.00000 14 -12.9960 2.00000 15 -12.6254 2.00000 16 -12.1798 2.00000 17 -12.1215 2.00000 18 -12.0123 2.00000 19 -11.9784 2.00000 20 -11.9165 2.00000 21 -11.8455 2.00000 22 -10.9510 2.00000 23 -10.7725 2.00000 24 -10.6737 2.00000 25 -10.6486 2.00000 26 -10.6042 2.00000 27 -10.5871 2.00000 28 -10.4903 2.00000 29 -10.1926 2.00000 30 -10.0073 2.00000 31 -9.9010 2.00000 32 -9.8588 2.00000 33 -9.6158 2.00000 34 -9.5609 2.00000 35 -8.7706 2.00000 36 -8.6117 2.00000 37 -8.5567 2.00000 38 -6.5791 2.00178 39 -5.2542 -0.00000 40 -2.3164 -0.00000 41 -0.4861 0.00000 42 0.8580 0.00000 43 0.9198 0.00000 44 0.9890 0.00000 45 1.2941 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.1011 2.00000 2 -30.6488 2.00000 3 -30.4110 2.00000 4 -30.3343 2.00000 5 -29.7766 2.00000 6 -29.7348 2.00000 7 -29.6929 2.00000 8 -29.6225 2.00000 9 -26.9415 2.00000 10 -20.6601 2.00000 11 -14.7327 2.00000 12 -14.5960 2.00000 13 -13.9443 2.00000 14 -12.9949 2.00000 15 -12.6249 2.00000 16 -12.1788 2.00000 17 -12.1194 2.00000 18 -12.0114 2.00000 19 -11.9794 2.00000 20 -11.9154 2.00000 21 -11.8444 2.00000 22 -10.9500 2.00000 23 -10.7680 2.00000 24 -10.6724 2.00000 25 -10.6437 2.00000 26 -10.6036 2.00000 27 -10.5896 2.00000 28 -10.4923 2.00000 29 -10.1920 2.00000 30 -10.0068 2.00000 31 -9.9003 2.00000 32 -9.8565 2.00000 33 -9.6148 2.00000 34 -9.5599 2.00000 35 -8.7703 2.00000 36 -8.6100 2.00000 37 -8.5549 2.00000 38 -6.5770 1.99714 39 -5.2518 -0.00000 40 -2.3134 -0.00000 41 -0.2688 0.00000 42 0.3088 0.00000 43 1.0942 0.00000 44 1.2278 0.00000 45 1.3013 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.842 27.692 0.006 0.001 -0.001 0.012 0.001 -0.002 27.692 38.652 0.009 0.001 -0.001 0.017 0.002 -0.003 0.006 0.009 4.377 -0.000 0.001 8.168 -0.001 0.002 0.001 0.001 -0.000 4.379 -0.001 -0.001 8.171 -0.001 -0.001 -0.001 0.001 -0.001 4.381 0.002 -0.001 8.174 0.012 0.017 8.168 -0.001 0.002 15.250 -0.001 0.003 0.001 0.002 -0.001 8.171 -0.001 -0.001 15.257 -0.002 -0.002 -0.003 0.002 -0.001 8.174 0.003 -0.002 15.263 total augmentation occupancy for first ion, spin component: 1 13.281 -7.170 0.906 0.106 -0.365 -0.428 -0.048 0.170 -7.170 4.071 -0.685 -0.078 0.265 0.306 0.033 -0.117 0.906 -0.685 5.726 -0.103 0.418 -1.838 0.050 -0.197 0.106 -0.078 -0.103 6.323 0.020 0.050 -2.166 -0.005 -0.365 0.265 0.418 0.020 6.286 -0.197 -0.005 -2.158 -0.428 0.306 -1.838 0.050 -0.197 0.614 -0.023 0.089 -0.048 0.033 0.050 -2.166 -0.005 -0.023 0.777 0.002 0.170 -0.117 -0.197 -0.005 -2.158 0.089 0.002 0.773 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 1024.56717 1863.20518 -1247.23292 -330.26160 181.23021 -331.13835 Hartree 2711.79150 3761.92420 785.86472 -273.11150 161.02901 -315.34686 E(xc) -407.67292 -408.57019 -408.40040 -0.03648 0.00542 -0.06450 Local -4780.23728 -6757.23812 -634.63701 599.43954 -345.44671 663.04258 n-local -300.47428 -308.72647 -309.04325 -0.36252 -0.41481 3.06395 augment 143.92729 157.93275 150.34445 0.66225 0.69362 -4.50377 Kinetic 1578.83425 1660.26293 1632.40056 3.04208 3.05555 -14.98790 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1856295 -11.1310848 -10.6252122 -0.6282227 0.1522863 0.0651494 in kB -14.7170073 -17.8339717 -17.0234741 -1.0065241 0.2439896 0.1043808 external PRESSURE = -16.5248177 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.229E+02 -.547E+02 -.135E+02 -.228E+02 0.530E+02 0.134E+02 -.135E+00 0.170E+01 0.156E+00 0.561E-04 -.177E-03 -.647E-04 0.473E+02 0.247E+02 -.213E+02 -.479E+02 -.232E+02 0.220E+02 0.623E+00 -.130E+01 -.670E+00 0.352E-04 0.142E-03 -.203E-03 0.662E+02 -.242E+02 -.532E+02 -.786E+02 0.234E+02 0.605E+02 0.123E+02 0.632E+00 -.729E+01 -.538E-03 0.551E-04 0.102E-03 0.109E+02 -.232E+03 0.336E+03 -.562E+01 0.255E+03 -.379E+03 -.527E+01 -.238E+02 0.436E+02 -.698E-04 -.115E-03 0.396E-03 -.171E+03 -.226E+03 -.298E+03 0.198E+03 0.250E+03 0.332E+03 -.274E+02 -.242E+02 -.342E+02 -.180E-03 -.315E-03 -.611E-03 0.374E+03 -.125E+03 -.117E+03 -.423E+03 0.123E+03 0.131E+03 0.483E+02 0.123E+01 -.137E+02 0.646E-03 -.611E-03 -.272E-03 0.370E+03 0.651E+02 -.192E+03 -.415E+03 -.578E+02 0.214E+03 0.448E+02 -.731E+01 -.212E+02 0.417E-03 0.588E-03 -.261E-03 -.908E+02 0.256E+03 -.323E+03 0.118E+03 -.287E+03 0.351E+03 -.276E+02 0.310E+02 -.285E+02 -.209E-03 0.368E-03 -.284E-03 -.397E+03 -.127E+03 0.115E+03 0.439E+03 0.128E+03 -.130E+03 -.423E+02 -.136E+01 0.148E+02 0.833E-03 0.154E-03 -.211E-03 0.193E+03 0.193E+03 0.342E+03 -.200E+03 -.215E+03 -.386E+03 0.707E+01 0.218E+02 0.438E+02 -.109E-03 0.228E-03 -.170E-03 -.942E+01 0.120E+03 0.372E+03 -.174E+02 -.118E+03 -.397E+03 0.269E+02 -.223E+01 0.247E+02 -.608E-03 0.278E-03 -.604E-03 -.426E+03 0.129E+03 -.144E+03 0.454E+03 -.132E+03 0.168E+03 -.284E+02 0.306E+01 -.238E+02 0.605E-03 0.478E-03 0.373E-03 ----------------------------------------------------------------------------------------------- -.896E+01 0.864E+00 0.250E+01 -.114E-12 0.000E+00 -.114E-12 0.898E+01 -.839E+00 -.252E+01 0.879E-03 0.107E-02 -.181E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.99386 7.49388 5.45209 0.002212 -0.069905 -0.003130 2.86469 4.27230 5.40416 0.046762 0.208836 -0.067468 3.52951 5.86524 5.30849 -0.141448 -0.148435 0.015528 3.15565 8.25327 4.07383 -0.009225 0.116669 -0.077134 3.85271 8.26616 6.53209 0.030405 0.113250 0.079929 1.47303 7.44925 5.88308 -0.087130 0.034174 0.033662 1.45363 4.51437 6.07429 -0.210513 -0.013804 0.093021 3.73250 3.30097 6.29804 0.086763 -0.034322 0.065468 4.88464 5.93460 4.82571 0.097774 -0.060011 0.001663 2.64754 3.57467 3.99603 -0.032587 0.018842 -0.047486 5.28530 3.45799 3.85653 0.099378 -0.153535 -0.109175 6.37097 3.34481 4.76838 0.117609 -0.011760 0.015122 ----------------------------------------------------------------------------------- total drift: 0.022467 0.025836 -0.017754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6884175692 eV energy without entropy= -59.7000139581 energy(sigma->0) = -59.69228303 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.627 0.964 0.518 2.109 2 0.625 0.959 0.513 2.098 3 0.976 2.102 0.020 3.099 4 1.475 3.751 0.006 5.231 5 1.475 3.751 0.006 5.231 6 1.475 3.750 0.006 5.231 7 1.475 3.751 0.006 5.232 8 1.475 3.751 0.006 5.232 9 1.492 3.642 0.010 5.144 10 1.475 3.749 0.006 5.230 11 1.510 3.542 0.011 5.062 12 1.510 3.537 0.011 5.057 -------------------------------------------------- tot 15.59 37.25 1.12 53.96 total amount of memory used by VASP MPI-rank0 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 172.510 User time (sec): 171.686 System time (sec): 0.824 Elapsed time (sec): 172.634 Maximum memory used (kb): 911300. Average memory used (kb): N/A Minor page faults: 167460 Major page faults: 0 Voluntary context switches: 2922